2-chloro-1-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 235508
• 分子式: C15H12Cl2F3NO
• 平均质量: 350.1630896
• 单一同位素质量: 349.02480403
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(c(c1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C15H12Cl2F3NO/c1-8-5-11(14(22)7-16)9(2)21(8)10-3-4-13(17)12(6-10)15(18,19)20/h3-6H,7H2,1-2H3
• InChIKey: MZUMFPMUKCTKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 2-chloro-1-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl}ethanone
• 别名: 2-chloro-1-{1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethanone

登记号

• MDL号: MFCD01917523
• PubChem SID: 164291418
• PubChem CID: 1536921

理论计算性质

• Acid pKa: 15.319795
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8912
• LogD (pH = 7.4): 3.8912
• Log P: 3.8912
• 摩尔折射率: 92.0443 cm^3
• 极化性: 30.438585 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139 - 141°C
• 疏水性(logP): 5.267

产品相关信息

• 纯度: 95%